Show simple item record

dc.creatorPeterson, K. A.en_US
dc.creatorWerner, H.- J.en_US
dc.date.accessioned2006-06-15T18:51:16Z
dc.date.available2006-06-15T18:51:16Z
dc.date.issued1993en_US
dc.identifier1993-RC-10en_US
dc.identifier.urihttp://hdl.handle.net/1811/18518
dc.descriptionAuthor Institution: Molecular Science Research Center, Pacific Northwest $Laboratory^{\dag}$.; Fakult\""{a}t f\""{u}r Chemie, Universit\""{a}t Bielefelden_US
dc.description.abstractThe photodissociation mechanism of the $ClO_{2}$ radical which gives rise to chlorine atoms has been investigated using large scale internally contracted multireference configuration interaction wave functions. Potential energy surfaces of the OClO isomer have been calculated for the process: $OClO (X^{2}B_{1}, ^{2}B_{2}, ^{2}A_{1}, A^{2}A_{2}) \to, Cl (^{2}P) + O_{2} (X^{3} \Sigma_{g}{^{\,-}},a^{1} \Delta_{g})$ The lowest energy pathway is calculated to occur via the $^{2}B_{2}(^{2}A)$ potential energy surface with a barrier of less than I eV. The structure of the transition state is only slightly distorted from $C_{2v}$ symmetry, which is in excellent agreement with the recent experiments of Davis and $Lee.^{1}$ Competition between this chlorine-producing channel and the dominant one, $OClO to ClO (X^{2}\Pi) + O (^{3}P)$, results in the strong vibrational mode specificity also observed experimentally. Additionally, these calculations indicate that the branching ratio for production of $X^{3} \Sigma_{g}{^{\,-}}$ and $a^{1}\Delta_{g}O_{2}$ is dictated by the intersection of the $^{2}B_{2}$ and $^{2}A_{1}$ surfaces, which occurs at geometries close to the transition state. $^{1}$ H.F. Davis and Y.T. Lee. J. Phys. Chem. 96, 5681 (1992).en_US
dc.format.extent91526 bytes
dc.format.mimetypeimage/jpeg
dc.language.isoEnglishen_US
dc.publisherOhio State Universityen_US
dc.titleTHE PHOTODISSOCIATION OF OClO: PATHWAYS OF CHLORINE ATOM PRODUCTION.en_US
dc.typearticleen_US


Files in this item

Thumbnail

Items in Knowledge Bank are protected by copyright, with all rights reserved, unless otherwise indicated.

This item appears in the following Collection(s)

Show simple item record